3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal

C21H23NO3S — CID 101118694

IUPAC3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal
SMILESCc1ccc(S(=O)(=O)N2C=C(CCC=O)[C@H](c3ccccc3)CC2)cc1
InChIInChI=1S/C21H23NO3S/c1-17-9-11-20(12-10-17)26(24,25)22-14-13-21(18-6-3-2-4-7-18)19(16-22)8-5-15-23/h2-4,6-7,9-12,15-16,21H,5,8,13-14H2,1H3/t21-/m0/s1
InChIKeyKTLKZVODSLLIFL-NRFANRHFSA-N
MW369.49 g/mol
LogP4.04
Rot. Bonds6

About 3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal

3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal (PubChem CID 101118694) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal.

Molecular Properties

Compound Name3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal
PubChem CID101118694
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal
SMILESCc1ccc(S(=O)(=O)N2C=C(CCC=O)[C@H](c3ccccc3)CC2)cc1
InChIInChI=1S/C21H23NO3S/c1-17-9-11-20(12-10-17)26(24,25)22-14-13-21(18-6-3-2-4-7-18)19(16-22)8-5-15-23/h2-4,6-7,9-12,15-16,21H,5,8,13-14H2,1H3/t21-/m0/s1
InChIKeyKTLKZVODSLLIFL-NRFANRHFSA-N
XLogP4.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde
CID 101488137
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
(2S,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine
CID 162399176
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal?
The IUPAC name of 3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal (CID 101118694) is 3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal.
What is the SMILES notation for 3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal?
The canonical SMILES for 3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal is Cc1ccc(S(=O)(=O)N2C=C(CCC=O)[C@H](c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal?
The InChIKey is KTLKZVODSLLIFL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-17-9-11-20(12-10-17)26(24,25)22-14-13-21(18-6-3-2-4-7-18)19(16-22)8-5-15-23/h2-4,6-7,9-12,15-16,21H,5,8,13-14H2,1H3/t21-/m0/s1.
What are the key properties of 3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal?
3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal has a molecular weight of 369.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal is sourced from PubChem (CID 101118694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).